(2S,4R)-4-amino-N-[4-(pyridin-2-yl)butyl]pyrrolidine-2-carboxamide

• ChemBase ID: 610461
• Molecular Formular: C14H22N4O
• Molecular Mass: 262.35068
• Monoisotopic Mass: 262.17936134
• SMILES: N1[C@H](C(=O)NCCCCc2ncccc2)C[C@H](C1)N
• Canonical SMILES: N[C@H]1CN[C@@H](C1)C(=O)NCCCCc1ccccn1
• InChI: InChI=1S/C14H22N4O/c15-11-9-13(18-10-11)14(19)17-8-4-2-6-12-5-1-3-7-16-12/h1,3,5,7,11,13,18H,2,4,6,8-10,15H2,(H,17,19)/t11-,13+/m1/s1
• InChIKey: AOYYRKOGDZVJIG-YPMHNXCESA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2S,4R)-4-amino-N-[4-(pyridin-2-yl)butyl]pyrrolidine-2-carboxamide
• IUPAC Traditional name: (2S,4R)-4-amino-N-[4-(pyridin-2-yl)butyl]pyrrolidine-2-carboxamide
• Synonyms: (2S,4R)-4-amino-N-(4-pyridin-2-ylbutyl)pyrrolidine-2-carboxamide

CALCULATED PROPERTIES

JChem

• Acid pKa: 15.509431
• H Acceptors: 4
• H Donor: 3
• LogD (pH = 5.5): -5.1306753
• LogD (pH = 7.4): -2.6742196
• Log P: -0.37647218
• Molar Refractivity: 73.7475 cm^3
• Polarizability: 29.45878 Å^3
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

供应商提供(Chembridge)

• H Acceptors: 4
• H Donor: 3
• Log P: -0.92
• LOG S: -0.34
• Polar Surface Area: 80.04 Å^2
• Rotatable Bonds: 6